Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T94033 Target Info
Target Name Coagulation factor IIa (F2)
Synonyms Prothrombin; Coagulation factor II
Target Type Successful Target
Gene Name F2
Biochemical Class Peptidase
UniProt ID
THRB_HUMAN
Ligand General Information  Top
Ligand Name 21S-Argatroban Ligand Info
Canonical SMILES CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
InChI 1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1
InChIKey KXNPVXPOPUZYGB-MXSMSXNCSA-N
PubChem Compound ID 445156
Drug Binding Sites of Target  Top
PDB ID: 4RN6      Structure of prethrombin-2 mutant s195a bound to the active site inhibitor argatroban
Method X-ray diffraction Resolution 3.00 Å Mutation Yes [1]
PDB Sequence
EADCGLRPLF
7
EKKSLEDKTE
14C
RELLESYIDG
14M
RIVEGSDAEI
24
GMSPWQVMLF
34

RKSPQELLCG
43
ASLISDRWVL
53
TAAHCLLYPP
60C
WDKNFTENDL
64
LVRIGKHSRT
74

RYERNIEKIS
83
MLEKIYIHPR
93
YNWRENLDRD
102
IALMKLKKPV
112
AFSDYIHPVC
122

LPDRETAASL
129C
LQAGYKGRVT
139
GWGNLKETWT
149
APSVLQVVNL
160
PIVERPVCKD
170

STRIRITDNM
180
FCAGYKPDEG
186C
KRGDACEGDA
195
GGPFVMKSPF
204A
NNRWYQMGIV
213

SWGEGCDRDG
223
KYGFYTHVFR
233
LKKWIQKVID
243
QFGE
Residue
Distance (Å)
HIS57
3.651
TYR60A
3.673
TRP60D
3.591
LYS60F
4.244
GLU97A
3.719
ASN98
4.113
LEU99
3.783
LEU144
3.642
TRP148
3.378
ILE174
4.595
ALA190
3.813
Residue
Distance (Å)
CYS191
4.170
ALA195
3.967
VAL213
4.012
SER214
4.090
TRP215
3.416
GLY216
2.650
GLU217
3.702
GLY219
3.128
CYS220
4.687
GLY226
4.029
PDB ID: 4HFP      Structure of thrombin mutant S195a bound to the active site inhibitor argatroban
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [1]
PDB Sequence
IVEGSDAEIG
25
MSPWQVMLFR
35
KSPQELLCGA
44
SLISDRWVLT
54
AAHCLLYPPW
60D

DKNFTENDLL
65
VRIGKHSRTR
75
YERNIEKISM
84
LEKIYIHPRY
94
NWRENLDRDI
103

ALMKLKKPVA
113
FSDYIHPVCL
123
PDRETAASLL
130
QAGYKGRVTG
140
WGNLKETWTA
149A

NVGKGQPSVL
155
QVVNLPIVER
165
PVCKDSTRIR
175
ITDNMFCAGY
184A
KPDEGKRGDA
190

CEGDAGGPFV
200
MKSPFNNRWY
208
QMGIVSWGEG
219
CDRDGKYGFY
228
THVFRLKKWI
238

QKVIDQF
Residue
Distance (Å)
HIS57
3.395
TYR60A
3.621
TRP60D
3.528
LYS60F
3.696
GLU97A
3.775
ASN98
4.150
LEU99
3.962
ALA149A
3.703
ASN149B
3.507
ILE174
3.837
ASP189
2.803
ALA190
3.017
Residue
Distance (Å)
CYS191
4.098
GLU192
3.366
GLY193
4.818
ALA195
4.283
VAL213
4.418
SER214
3.664
TRP215
3.252
GLY216
2.806
GLU217
4.118
GLY219
3.191
CYS220
3.719
GLY226
3.834
References  Top
REF 1 Autoactivation of thrombin precursors. J Biol Chem. 2013 Apr 19;288(16):11601-10.

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